N-(tert-Butoxycarbonyl)-(S)-(+)-3-pyrrolidinol structure

3D Mol Similar

N-(tert-Butoxycarbonyl)-(S)-(+)-3-pyrrolidinol

: Iupac Name：tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate; CAS No.: 101469-92-5; Molecular Weight：187.24; Modify Date.: 2022-11-09 03:47

Request For Quotation

1. Names and Identifiers

: 1.1 Name; N-(tert-Butoxycarbonyl)-(S)-(+)-3-pyrrolidinol; 1.2 Synonyms; (R)-1-Boc-3-hydroxy-pyrrolidine (R)-Boc-3-hydroxypyrrolidine (S)-(+)-N-BOC-3-pyrrolidinol (S)-1-(tert-Butoxycarbonyl)-3-hydroxypyrrolidine (S)-1-(tert-Butoxycarbonyl)-3-pyrrolidinol (S)-1-Boc-3 (S)-1-Boc-3-Hydroxypyrrolidine (S)-1-Boc-3-pyrrolidinol (S)-1-N-Boc-3-Hydroxypyrrolidine (S)-tert-Butyl 3-hydroxypyrrolidine-1-carboxylate 1-Pyrrolidinecarboxylic acid, 3-hydroxy-, 1,1-dimethylethyl ester, (3R)- 2-Methyl-2-propanyl (3R)-3-hydroxy-1-pyrrolidinecarboxylate MFCD01317839 N-BOC-3-hydroxypyrrolidine N-t-BOC-(R)-3-Hydroxypyrrolidine tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate tert-Butyl-(3R)-3-hydroxypyrrolidin-1-carboxylat; View all

1.3 CAS No.: 101469-92-5

1.4 CID: 854055

1.5 EINECS(EC#): 600-216-0

1.6 Molecular Formula: C9H17NO3 (isomer)

1.7 Inchi: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1

1.8 InChIkey: APCBTRDHCDOPNY-ZETCQYMHSA-N

1.9 Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)O

1.10 Isomers Smiles: CC(C)(C)OC(=O)N1CC[C@@H](C1)O

2. Properties

2.1 Density: 1.142

2.1 Melting point: 60-64℃

2.1 Boiling point: 273.3°C at 760 mmHg

2.1 Refractive index: 27 ° (C=1, MeOH)

2.1 Flash Point: 119.1°C

2.1 Precise Quality: 187.12100

2.1 PSA: 49.77000

2.1 logP: 0.92600

2.1 Appearance: white to light yellow crystal powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white to light yellow crystal powde N-(tert-Butoxycarbonyl)-(S)-(+)-3-pyrrolidinolSupplier

2.4 Color/Form: White to Yellow Solid

2.5 pKa: 14.74±0.20(Predicted)

2.6 StorageTemp: Store at 0-5°C

3. Safety and Handling

3.1 Symbol: GHS05, GHS06

3.1 Hazard Codes: T

3.1 Signal Word: Danger

3.1 Risk Statements: R25;R37/38;R41

3.1 Safety Statements: S26;S39;S45

3.1 Packing Group: Ⅲ

3.1 Hazard Class: 6.1

3.1 Hazard Declaration: H301-H315-H318-H335

3.1 RIDADR: UN 2811

3.1 Caution Statement: P261-P280-P301 + P310-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: The Hazard Codes of??(S)-(+)-1-Boc-3-hydroxypyrrolidine (CAS NO.101469-92-5):T,Xi
The Risk Statements information:
25:? Toxic if swallowed?
41:? Risk of serious damage to eyes?
37/38:? Irritating to respiratory system and skin??
The Safety Statements information:
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
39:? Wear eye/face protection?
45:? In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)???
Transport Information: UN 2811

3.2 Specification: ?(S)-(+)-1-Boc-3-hydroxypyrrolidine , with CAS number of 101469-92-5, can be called 1-Pyrrolidinecarboxylicacid, 3-hydroxy-, 1,1-dimethylethyl ester, (S)- ; (3S)-1-Boc-3-hydroxypyrrolidine ; (3S)-1-tert-Butoxycarbonyl-3-pyrrolidinol ; (3S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester ; (3S)-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester ; (3S)-N-tert-Butoxycarbonylpyrrolidin-3-ol ; (S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester ; tert-Butyl(S)-3-hydroxypyrrolidine-1-carboxylate . It is a?white to light yellow crystal powder.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H315 Causes skin irritation H318 Causes serious eye damage H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

101469-92-5Total: 1 Synthesis Route

24424-99-5 450 Suppliers

101469-91-4 9 Suppliers

83220-73-9 14 Suppliers

101469-92-5 194 Suppliers

Literatures:
Synthetic Communications, , vol. 15, # 7 p. 587 - 598
Yield: null

7. Other Information

7.0 BRN: 6271108

7.1 Chemical Properties: white to light yellow crystal powde

8. Computational chemical data

Molecular Weight: 187.24g/mol
Molecular Formula: C₉H₁₇NO₃
Compound Is Canonicalized: True
XLogP3-AA: 0.6
Exact Mass: 187.12084340
Monoisotopic Mass: 187.12084340
Complexity: 198
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 49.8
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceByMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAACAAADFThgAYCCAMABgAIAAAAGAAAAAAAAAAAAAAIAAACEAAAgAAMQAACBgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Question & Answer

What is N-(tert-Butoxycarbonyl)-(S)-(+)-3-pyrrolidinol and how is it synthesized? Jul 29 2023
N-(tert-Butoxycarbonyl)-(S)-(+)-3-pyrrolidinol is an organic compound that contains a pyrrolidine ring, a hydroxyl functional group, and a tert-butoxycarbonyl (Boc) functional group. It is commonly us..

10. Recommended Suppliers

Global187SuppliersView all >>

Hubei Shanglin Trading Co. Diamond member

1YR

Products:Top quality and high purity with safe transportation and low price pmk powder ;pmk oil ;bmk powder ;bmk oil
Tel:+8617720-217898-+8617720217898
Email:bonnie@whslchemical.com

cas：101469-92-5 (S)-tert-Butyl 3-hydroxypyrrolidine-1-carboxylate

Purity:99%Packing: 200kg/bag FOB
Price: 30 USD/g
Time: 2023/09/28

Inquire

Wuhan Xiju Biotechnology Co., Ltd. Diamond member

2YRS

Products:My whatsapp:+86 13043111536 cas no.1451-82-7,79099-07-3,5449-12-7,5337-93-9,49851-31-2,288573-56-8
Tel:86-311-13164690256
Email:liya@wh-xiju.com

(S)-1-N-Boc-3-Hydroxypyrrolidine

Purity:99%Packing: 200kg/bag FOB
Price: 870 USD/kg
Time: 2023/07/03

Inquire

Amitychem Corporation Diamond member

3YRS

Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
Tel:86-592-8883942
Email:sale@amitychem.com

Factory Supply N-t-BOC-(S)-3-hydroxypyrrolidine

Purity:99%Packing: 200kg/bag FOB
Price: 0.1 USD/kilogram
Time: 2023/06/28

Inquire

Dayang Chem (Hangzhou) Co., Ltd. Diamond member

12YRS

Products:Chemical products
Tel:86-571-88938639
Email:sales-gc@dycnchem.com

(S)-1-N-Boc-3-hydroxypyrrolidine

Purity:99%Packing: 200kg/bag FOB
Price: 3 USD/kilogram
Time: 2023/09/27

Inquire

Jinlan Pharm-Drugs Technology Co., Limited Diamond member

11YRS

Products:Veterinary products,Nutrition products,Agrochemicals,Active pharmaceutical Ingredients,Custom systhesis,Contract manufacturing
Tel:86-571-85829052
Email:market@royalpharms.com

(S)-(+)-1-Boc-3-hydroxypyrrolidine